ContaminantDB: Showing structure for CHEM059882: 5-[(4-Methylbenzyl)thio]-1,3,4-thiadiazol-2-amine

693296
  -OEChem-09182623353D

26 27  0     0  0  0  0  0  0999 V2000
    0.7492    1.0423    0.0111 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    1.4219    0.0150 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -0.8736   -0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -1.1307   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    0.0408    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -0.3096   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -0.5216   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    0.0868    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -0.2232    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -0.1977   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -0.0251    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266    0.0005   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8931    0.2996    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    0.4106    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978   -0.0208   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -1.1218    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -1.1035   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.3073    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.2616   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538    0.0427    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528    0.0884   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3579   -0.1460   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3586   -0.1676    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    1.3707    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492    0.9264    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6275   -0.7964   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
693296

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
12
3
6
2
14
8
11
7
13
4
5
10
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 0.43
15 0.46
18 0.15
19 0.15
2 -0.08
20 0.15
21 0.15
25 0.4
26 0.4
3 -0.34
4 -0.34
5 -0.88
6 -0.14
7 0.37
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 donor
3 4 5 15 cation
5 2 3 4 14 15 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000A943000000001

> <PUBCHEM_MMFF94_ENERGY>
25.6844

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17458061590569004843
11287383 113 16877666790119961524
11315181 36 16271928237538416474
11401426 45 17346597478205972273
12107183 9 16410442303061307450
12236239 1 17704071789444716575
12815109 37 17918273151557638784
12916748 109 15140679163782445172
13533116 47 15554172467423079958
14123238 8 18410575088963333982
14251718 22 15697998556881148160
14386348 63 17821730533080689218
15242439 84 17749389273558928600
17834072 33 17131829910786689456
17834076 25 16272209691013825733
200 152 18201717344861308249
20279233 1 17894634750977228122
20645477 56 17022617585463008607
20645477 70 18335136441337145082
2297311 6 16443068274658117471
23175994 123 18186524310748721269
23402539 116 15554441890969496521
23557571 272 16588302748364897582
23559900 14 16877664595101639836
26918003 58 18333171678255439624
2838139 119 18270957926708595437
29717793 49 17203334407747823308
300161 21 17632290181573453068
3545911 37 16588022402917034538
42788 4 18410573989457000421
522135 26 18411699885596344468
542803 24 17704075100748444256
573450 72 16845571989501424415
67856867 119 16629667600036633584

> <PUBCHEM_SHAPE_MULTIPOLES>
301.45
13.31
1.01
1.01
4.79
0.16
0
0.46
0.01
0.99
0
-1.19
-0.02
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.306

> <PUBCHEM_SHAPE_VOLUME>
177.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059882: 5-[(4-Methylbenzyl)thio]-1,3,4-thiadiazol-2-amine

Structure for CHEM059882: 5-[(4-Methylbenzyl)thio]-1,3,4-thiadiazol-2-amine